methyl 3-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase ID: 731094
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C15H22N2O5S2/c1-9(2)11-7-17(8-12(11)16-10(3)18)24(20,21)13-5-6-23-14(13)15(19)22-4/h5-6,9,11-12H,7-8H2,1-4H3,(H,16,18)/t11-,12+/m0/s1
• InChIKey: AQYRWWRPSDXUFF-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-ylsulfonyl]thiophene-2-carboxylate
• Synonyms: methyl 3-{[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]sulfonyl}-2-thiophenecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.123963
• LogD (pH = 7.4): 1.123963
• Log P: 1.123963
• Molar Refractivity: 90.4507 cm^3
• Polarizability: 35.930386 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -3.08
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5